3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C113H94F6N26O7 — CID 174372592

About 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 174372592) has the molecular formula C113H94F6N26O7 and a molecular weight of 2042.16 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 174372592
• Molecular Formula: C113H94F6N26O7
• Molecular Weight: 2042.16 g/mol
• Exact Mass: 2040.77
• IUPAC Name: 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CC(=O)N1C2CCC(C2)C1c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c(Cn3cc(-c4nc5c(-c6ccc(Cn7cnc8ccc(C(C)C)cc8c7=O)c(F)c6)cc(-n6cc(-c7nc8c(-c9ccc(Cn%10ccc%11cc(C%12CC%12)cc(F)c%11c%10=O)c(F)c9)cc(C(C)n9nc(C)c(-c%10nc%11c(-c%12ccc(CNC(=O)c%13cc(F)ccc%13OC)c(F)c%12)ccnc%11[nH]%10)c9C)nc8[nH]7)cn6)nc5[nH]4)cn3)cnc2[nH]1
• InChI: InChI=1S/C113H94F6N26O7/c1-11-90(146)144-75-25-22-65(33-75)98(144)106-132-97-92(63-17-19-67(82(116)38-63)44-123-108(148)109-137-112(139-152-109)113(7,8)9)71(45-121-103(97)136-106)50-142-51-72(46-125-142)99-130-96-78(62-16-21-69(84(118)37-62)49-141-53-124-86-26-23-59(54(2)3)34-79(86)110(141)149)42-89(128-105(96)134-99)143-52-73(47-126-143)100-129-95-77(61-15-20-68(83(117)36-61)48-140-31-29-64-32-70(58-12-13-58)39-85(119)93(64)111(140)150)41-87(127-104(95)133-100)56(5)145-57(6)91(55(4)138-145)101-131-94-76(28-30-120-102(94)135-101)60-14-18-66(81(115)35-60)43-122-107(147)80-40-74(114)24-27-88(80)151-10/h11,14-21,23-24,26-32,34-42,45-47,51-54,56,58,65,75,98H,1,12-13,22,25,33,43-44,48-50H2,2-10H3,(H,122,147)(H,123,148)(H,120,131,135)(H,121,132,136)(H,127,129,133)(H,128,130,134)
• InChIKey: BWFXRVYYRSZWJW-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 403.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.16
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 174372592) is 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)N1C2CCC(C2)C1c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c(Cn3cc(-c4nc5c(-c6ccc(Cn7cnc8ccc(C(C)C)cc8c7=O)c(F)c6)cc(-n6cc(-c7nc8c(-c9ccc(Cn%10ccc%11cc(C%12CC%12)cc(F)c%11c%10=O)c(F)c9)cc(C(C)n9nc(C)c(-c%10nc%11c(-c%12ccc(CNC(=O)c%13cc(F)ccc%13OC)c(F)c%12)ccnc%11[nH]%10)c9C)nc8[nH]7)cn6)nc5[nH]4)cn3)cnc2[nH]1.

What is the InChIKey of 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is BWFXRVYYRSZWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H94F6N26O7/c1-11-90(146)144-75-25-22-65(33-75)98(144)106-132-97-92(63-17-19-67(82(116)38-63)44-123-108(148)109-137-112(139-152-109)113(7,8)9)71(45-121-103(97)136-106)50-142-51-72(46-125-142)99-130-96-78(62-16-21-69(84(118)37-62)49-141-53-124-86-26-23-59(54(2)3)34-79(86)110(141)149)42-89(128-105(96)134-99)143-52-73(47-126-143)100-129-95-77(61-15-20-68(83(117)36-61)48-140-31-29-64-32-70(58-12-13-58)39-85(119)93(64)111(140)150)41-87(127-104(95)133-100)56(5)145-57(6)91(55(4)138-145)101-131-94-76(28-30-120-102(94)135-101)60-14-18-66(81(115)35-60)43-122-107(147)80-40-74(114)24-27-88(80)151-10/h11,14-21,23-24,26-32,34-42,45-47,51-54,56,58,65,75,98H,1,12-13,22,25,33,43-44,48-50H2,2-10H3,(H,122,147)(H,123,148)(H,120,131,135)(H,121,132,136)(H,127,129,133)(H,128,130,134).

What are the key properties of 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 2042.16 g/mol, XLogP of 20.04, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[6-[[4-[5-[4-[7-[4-[(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)methyl]-3-fluorophenyl]-5-[1-[4-[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-3,5-dimethylpyrazol-1-yl]ethyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]-7-[3-fluoro-4-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-2-(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 174372592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).